Conformational studies of trans-cycloheptene, trans-cycloheptene oxide, and trans-bicyclo [5.1.0] octane by ab initio calculations

Journal of Molecular Structure: THEOCHEM

Volumn 674, Issue 1-3, 2004, Pages 251-255

  Cain, D ^a   Pawar, D M ^a   Noe, E A ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

Ab initio molecular orbital calculations; Conformations; trans Bicyclo 5.1.0 octane; trans Cycloheptene; trans Cycloheptene oxide

Indexed keywords

ALKANE DERIVATIVE; BICYCLO[5.1.0]OCTANE; CYCLOHEPTENE; OXIDE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL BOND; CHEMICAL MODIFICATION; CHEMICAL STRUCTURE; CONFORMATIONAL TRANSITION; GEOMETRY; TRANS ISOMER;

EID: 1942468567     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00367-1     Document Type: Article

References (20)

1. Inoue Y., Takamuku S., Sakurai H. J. Chem. Soc. Perkin Trans. II:1977;1635.
2. Inoue Y., Ueoka T., Kuroda T., Hakushi T. J. Chem. Soc. Perkin Trans. II:1983;983.
3. Inoue Y., Ueoka T., Hakushi T. J. Chem. Soc. Perkin Trans. II:1984;2053.
4. Kropp P.J. J. Am. Chem. Soc. 91:1969;5783.
5. O. Ermer, Aspekte van Kraftfeldrechnungen, Wolfgang Baur Verlag: Munich, 1981.
6. Wallraff G.M., Boyd R.H., Michl, J. J. Am. Chem. Soc. 105:1983;4550.
7. Squillacote M., Bergman A., De Felippis J. Tetrahedron Lett. 30:1989;6805.
8. Saunders M., Jimenez-Vazques H.A. J. Comput. Chem. 14:1993;330.
9. Binsch G., Roberts J.D. J. Am. Chem. Soc. 87:1965;5157.
10. Cope A.C., Banholzer K., Keller H., Pawson B.A., Whang J.J., Winkler H.J.S. J. Am. Chem. Soc. 87:1965;3644.
11. Cope A.C., Pawson B.A. J. Am. Chem. Soc. 87:1965;3649.
12. Kirmse W., Hase C. Angew. Chem. Int. Ed. Engl. 7:1968;891.
13. Wiberg K.B., de Meijere A. Tetrahedron Lett. 1969;519.
14. R.A. Kershaw Jr., PhD Thesis, Ohio State University, 1974.
15. Todeschini R., Favini G. J. Mol. Struct. 64:1980;47.
16. P. von R. Schleyer, Private communication to P.G. Gassman, cited in Ref. [14].
17. Spartan version 5.0 from Wavefunction, Inc., Irvine, CA.
18. Version MM3 (2000) was used. The latest version of the MM3 program, which is referred to as MM3 (2000) is available to academic users from the Quantum Chemistry Program Exchange, and to commercial users from Tripos Associates, 1699 South Hanley St., St Louis, MO 63144.
19. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. AlLaham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. HeadGordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Revision E.3, Gaussian, Inc., Pittsburgh, PA, 1995.
20. Ermer O. Angew. Chem. Int. Ed. 13:1974;604.